Ab Initio Density Study of N and O Coadsorption on Pt(100) and Pt(111)

Abstract

We have used ab initio density functional theory to study the coadsorption of N and O on Pt(100) and Pt(111) surfaces. Our calculations show that on Pt(100) the most favourable site is the hollow site for N and the bridge site for O, while for Pt(111) there are different possible N and O coadsorption geometries. On both surfaces the interaction between N and O is repulsive in nature.